12810
 OpenBabel05082101303D

 30 30  0  0  1  0  0  0  0  0999 V2000
    0.2183   -0.2818   -0.1238 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461   -2.4174   -0.3484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869    1.1116   -0.1979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6433    1.9394    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394    1.3962    0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8096    1.6263   -0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8724    0.3837    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -0.6591   -0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1880    0.1454   -0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1910   -1.2170   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746   -0.2742    0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9193   -1.7533    0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846    1.3306   -1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3975    3.0044    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377    1.7973    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823    1.3430    1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1152    2.4152    0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6711    2.2443   -0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5493    1.8938   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0331   -0.1174    1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092    0.9014    0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032   -1.4782   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6733   -0.2425   -1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1032    0.0542   -1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131   -0.5322   -1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7718   -0.1048    1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4376    0.3119    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7561   -1.9921    0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063   -2.0297    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0629   -2.3702    0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  6  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12810

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
84
88
52
100
23
94
27
101
4
91
81
17
97
6
76
95
87
25
69
98
24
83
56
89
96
48
22
99
35
82
15
14
86
9
21
93
57
13
92
102
68
53
5
65
54
45
47
74
90
28
63
60
41
37
55
12
78
32
34
30
49
85
51
7
44
33
64
58
29
10
77
67
3
71
40
31
2
70
61
20
46
39
18
38
42
72
43
62
73
80
66
11
79
75
19
16
59
26
36
8
50

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
2 -0.57
3 0.28
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 2 acceptor
4 4 6 9 11 hydrophobe
6 1 3 5 7 8 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000320A00000058

>  <PUBCHEM_MMFF94_ENERGY>
21.4416

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18335977653225103105
11471102 22 18339086011193418587
12138202 97 17896024460876577461
12382932 28 18411986862289005097
12716758 59 17972031449073251625
12897270 3 18339637828728940428
13380535 21 18195540194036795045
14251717 144 18196650929047306695
15852999 172 17827606237315046701
16945 1 18338516309667718492
17844478 74 18409453608720367705
18380122 1 18410291449375912185
20201158 50 18408880724734372559
20724930 14 18193848264938090147
21061003 4 18272091629652565185
22721475 48 18409738339350743535
23552423 10 18266459798072312660
2748010 2 18339912796851478508
568465 68 18200591517942426033
66348 1 18195806267313315503
81228 2 18113904823577756945
8809292 202 18263084322891610426

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.45
2.26
0.92
0.65
0.4
0.04
1.11
0.73
0.39
-0.07
0.18
-0.05
0.93

>  <PUBCHEM_SHAPE_SELFOVERLAP>
457

>  <PUBCHEM_SHAPE_VOLUME>
141.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
